Geometry & MOs

Info

ID:	184145
PubChem CID:	77117907
Reduced:	O2N3C17H20 (1)
Stoich.:	A2B3C17D20 (1)
Weight, g/mol:	348.159769
ΔH_f, kcal/mol:	-23.66
Dipole, Da:	2.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756571
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(3-fluorophenyl)-4-methyl-3,6-dioxo-3a,4,7,7a-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl]-2-methylpropanamide

Drug info:

PubChemData

Smile

CC1=[N+](C(=O)C=C2C1C(=O)N(N2)C)C3=CC=C(C=C3)C(C)C

DOS

IR

Vibrations